HIT ID: HIT219422908
Cas No:
分子式: C76H121N25O22
分子量: 1736.957
常用名: Cortistatin 29 (1-13)
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-{[(2R)-1-[(2R)-2-(2-aminoacetamido)-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-carbamoylbutanamido]-4-carbamoylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]butanedioic acid
IUPAC: (2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-{[(2R)-1-[(2R)-2-(2-aminoacetamido)-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-carbamoylbutanamido]-4-carbamoylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]butanedioic acid
SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
InChI key: PTLWQHBLXXATLS-MZOMXZNHSA-N