Structural Complex
Chemical ID: 9XL
IUPAC Name: (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C(#Cc1ccccc1)CNC[C@@H]1CC[C@H](n2ccc3cncnc32)C1
InChI: InChI=1S/C21H22N4/c1-2-5-17(6-3-1)7-4-11-22-14-18-8-9-20(13-18)25-12-10-19-15-23-16-24-21(19)25/h1-3,5-6,10,12,15-16,18,20,22H,8-9,11,13-14H2/t18-,20+/m1/s1
InChI Key: JRNIXJMNTOAHGY-QUCCMNQESA-N
Physiochemical Descriptor:
Formula: C26 H29 Cl N6 O5
Molecular weight: 540.999
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 5
Rotatable Bonds: 12
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-4-[3-(3-aminocarbonylphenyl)prop-2-ynyl-[[(1~{R},2~{R},3~{S},4~{R})-4-(4-chloranylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-bis(oxidanyl)cyclopentyl]methyl]amino]-2-azanyl-butanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 NC(=O)c1cccc(c1)C#CCN(CCC(N)C(=O)O)CC1CC(C(O)C1O)n1ccc2c1ncnc2Cl
InChI InChI 1.03 InChI=1S/C26H29ClN6O5/c27-23-18-6-10-33(25(18)31-14-30-23)20-12-17(21(34)22(20)35)13-32(9-7-19(28)26(37)38)8-2-4-15-3-1-5-16(11-15)24(29)36/h1,3,5-6,10-11,14,17,19-22,34-35H,7-9,12-13,28H2,(H2,29,36)(H,37,38)/t17-,19+,20-,21-,22+/m1/s1
InChIKey InChI 1.03 JIYDUPLVTSNGNC-BLCKVISQSA-N
SMILES_CANONICAL CACTVS 3.385 N[C@@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H](O)[C@@H]2O)n3ccc4c(Cl)ncnc34)C(O)=O
SMILES CACTVS 3.385 N[CH](CCN(CC#Cc1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2O)n3ccc4c(Cl)ncnc34)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)N)C#CCN(CC[C@@H](C(=O)O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)n3ccc4c3ncnc4Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2CC(C(C2O)O)n3ccc4c3ncnc4Cl
Chemical Database Mapping
Database Reference ID
PubChem 165416300
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