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Q4F
Q4F
Name:1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one
Formula:C14 H17 Cl N2 O
SMILES:CC(=O)N1CC2CC1CN2Cc1cccc(Cl)c1
InChi:InChI=1S/C14H17ClN2O/c1-10(18)17-9-13-6-14(17)8-16(13)7-11-3-2-4-12(15)5-11/h2-5,13-14H,6-9H2,1H3/t13-,14-/m0/s1
Definition date:2023-08-18
Last modified:2024-09-27
Release date:2023-11-08
Identifier:1-{(1S,4S)-5-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl}ethan-1-one
1XY
1XY
Name:(4R)-3,4-dihydro-2H-chromen-4-amine
Formula:C9 H11 N O
SMILES:O2c1ccccc1C(N)CC2
InChi:InChI=1S/C9H11NO/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6,10H2/t8-/m1/s1
Definition date:2013-07-30
Last modified:2024-09-27
Release date:2013-08-07
Identifier:(4R)-3,4-dihydro-2H-chromen-4-amine
1XZ
1XZ
Name:3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
Formula:C27 H31 N7 O3
SMILES:CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[CH]5CCCC[CH]5OC
InChi:InChI=1S/C27H31N7O3/c1-3-25(35)29-19-13-17(26-21-8-4-5-9-22(21)31-32-26)12-18(14-19)27(36)28-15-20-16-34(33-30-20)23-10-6-7-11-24(23)37-2/h4-5,8-9,12-14,16,23-24H,3,6-7,10-11,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)/t23-,24-/m1/s1
Definition date:2021-06-15
Last modified:2024-09-27
Release date:2022-07-20
Identifier:3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
1Y6
1Y6
Name:4-fluorobenzoic acid
Formula:C7 H5 F O2
SMILES:Fc1ccc(C(=O)O)cc1
InChi:InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Definition date:2013-07-31
Last modified:2024-09-27
Release date:2014-12-31
Identifier:4-fluorobenzoic acid
Q53
Q53
Name: (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C16 H19 N3 O5 S
SMILES:CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O)C(O)=O
InChi:InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10,12,14,19H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,12+,14-/m1/s1
Synonyms:cephalexin
Definition date:2023-03-23
Last modified:2024-09-27
Release date:2024-05-15
Identifier:(2~{R})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
1Y9
1Y9
Name:vibralactone, bound form
Formula:C12 H18 O3
SMILES:O=CC1(C=C(CC1O)CO)CC=C(/C)C
InChi:InChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1
Synonyms:(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde
Definition date:2013-08-01
Last modified:2024-09-27
Release date:2013-12-25
Identifier:(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde
Q56
Q56
Name:N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:C25 H33 N3 O8 S
SMILES:CC(C)CC(NC(=O)OCc1cc2ccccc2cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C25H33N3O8S/c1-15(2)11-20(28-25(32)36-14-16-7-8-17-5-3-4-6-18(17)12-16)23(30)27-21(24(31)37(33,34)35)13-19-9-10-26-22(19)29/h3-8,12,15,19-21,24,31H,9-11,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t19-,20-,21-,24-/m0/s1
Definition date:2022-01-19
Last modified:2024-09-27
Release date:2022-05-04
Identifier:(1S,2S)-1-hydroxy-2-[(N-{[(naphthalen-2-yl)methoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Q5O
Q5O
Name:~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
Formula:C23 H17 Cl F4 N2 O3
SMILES:Cc1cc(OC(F)F)ccc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3
InChi:InChI=1S/C23H17ClF4N2O3/c1-12-8-15(33-23(27)28)6-7-20(12)30-22(32)16-9-17(19(26)10-18(16)24)21(31)29-11-13-2-4-14(25)5-3-13/h2-10,23H,11H2,1H3,(H,29,31)(H,30,32)
Definition date:2022-10-14
Last modified:2024-09-27
Release date:2022-12-28
Identifier:~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
Q5T
Q5T
Name:(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide
Formula:C44 H80 N8 O13 S2
SMILES:CC[CH](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[CH]1[SH]=C[CH]2NC(=O)N[CH]12)C(=O)N[CH](C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C
InChi:InChI=1S/C44H80N8O13S2/c1-8-31(40(56)52-39(44(4,5)6)42(58)49-32(27-29(2)3)41(57)47-30(13-14-35(45)53)16-26-67(7,60)61)48-37(55)15-18-62-20-22-64-24-25-65-23-21-63-19-17-46-36(54)12-10-9-11-34-38-33(28-66-34)50-43(59)51-38/h28-34,38-39,66H,8-27H2,1-7H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,55)(H,49,58)(H,52,56)(H2,50,51,59)/t30-,31-,32-,33-,34+,38-,39+/m0/s1
Definition date:2020-05-18
Last modified:2024-09-27
Release date:2020-06-17
Identifier:(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide
1Z0
1Z0
Name:N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide
Formula:C29 H35 N7 O5 S
SMILES:O=C(N1CCCC1C(=O)NC(C(=O)c2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC)Cc4ccccc4
InChi:InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1
Synonyms:RWJ-51438
Definition date:2008-08-15
Last modified:2024-09-27
Identifier:N-methyl-D-phenylalanyl-N-[(2S)-5-carbamimidamido-1-(6-carboxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-L-prolinamide
Q5X
Q5X
Name:4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
Formula:C25 H21 Cl F2 N2 O4
SMILES:COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F
InChi:InChI=1S/C25H21ClF2N2O4/c1-33-23-5-3-2-4-15(23)11-29-24(31)18-9-17(19(26)10-20(18)27)25(32)30-22-7-6-14(8-21(22)28)16-12-34-13-16/h2-10,16H,11-13H2,1H3,(H,29,31)(H,30,32)
Definition date:2022-10-14
Last modified:2024-09-27
Release date:2022-12-28
Identifier:4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
1ZB
1ZB
Name:N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide
Formula:C12 H14 N4 O2
SMILES:[N-]=[N+]=CC(=O)C(NC(=O)CN)Cc1ccccc1
InChi:InChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1
Definition date:2009-03-11
Last modified:2024-09-27
Identifier:N-[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]glycinamide
1ZG
1ZG
Name:N-(3-carboxypropanoyl)-L-valyl-N-{(1R)-1-[(S)-hydroxy(oxido)phosphanyl]-2-phenylethyl}-L-prolinamide
Formula:C22 H32 N3 O8 P
SMILES:O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
InChi:InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18+,20-/m0/s1
Definition date:2008-08-25
Last modified:2024-09-27
Identifier:N-(3-carboxypropanoyl)-L-valyl-N-[(1R)-2-phenyl-1-phosphonoethyl]-L-prolinamide
1ZN
1ZN
Name:(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
Formula:C20 H29 N O3
SMILES:O=C(O)C(C)C(N)/C=C/C(=C/C(C(OC)Cc1ccccc1)C)C
InChi:InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1
Definition date:2008-12-11
Last modified:2024-09-27
Identifier:(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
Q68
Q68
Name:~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide
Formula:C18 H33 N5 O4
SMILES:CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1Cn2cc(CNC(C)=O)nn2
InChi:InChI=1S/C18H33N5O4/c1-3-4-5-6-7-19-15-8-16(25)18(27)17(26)14(15)11-23-10-13(21-22-23)9-20-12(2)24/h10,14-19,25-27H,3-9,11H2,1-2H3,(H,20,24)/t14-,15-,16-,17+,18+/m0/s1
Definition date:2020-05-21
Last modified:2024-09-27
Release date:2021-06-30
Identifier:~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-6-(hexylamino)-2,3,4-tris(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]ethanamide
Q69
Q69
Name:N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
Formula:C10 H12 Cl N O2
SMILES:Clc1cc(ccc1)C(NC(C)=O)CO
InChi:InChI=1S/C10H12ClNO2/c1-7(14)12-10(6-13)8-3-2-4-9(11)5-8/h2-5,10,13H,6H2,1H3,(H,12,14)/t10-/m0/s1
Definition date:2023-08-18
Last modified:2024-09-27
Release date:2023-11-08
Identifier:N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
1ZV
1ZV
Name:amino({3-[(3R,5R,14S,16S,21aR)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium
Formula:C30 H50 N7 O5
SMILES:O=C1N3C(C(=O)NC(C(=O)C(O)NCCCCCCCC(O)NC1CCc2ccccc2)CCCNC(=[NH2+])N)CCC3
InChi:InChI=1S/C30H49N7O5/c31-30(32)34-19-9-13-22-26(39)28(41)33-18-8-3-1-2-7-15-25(38)35-23(17-16-21-11-5-4-6-12-21)29(42)37-20-10-14-24(37)27(40)36-22/h4-6,11-12,22-25,28,33,35,38,41H,1-3,7-10,13-20H2,(H,36,40)(H4,31,32,34)/p+1/t22-,23+,24-,25+,28?/m0/s1
Definition date:2008-08-27
Last modified:2024-09-27
Identifier:amino({3-[(3S,5R,14R,16R,21aS)-5,14-dihydroxy-1,4,17-trioxo-16-(2-phenylethyl)icosahydro-1H-pyrrolo[1,2-d][1,4,7,11]tetraazacyclononadecin-3-yl]propyl}amino)methaniminium
200
200
Name:4-CHLORO-L-PHENYLALANINE
Formula:C9 H10 Cl N O2
SMILES:Clc1ccc(cc1)CC(C(=O)O)N
InChi:InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Definition date:2005-09-15
Last modified:2024-09-27
Identifier:4-chloro-L-phenylalanine
Q6H
Q6H
Name:5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide
Formula:C18 H17 F N2 O3 Se
SMILES:Fc1ccc([SeH])c(c1)C(=O)Nc2cccc(c2)C(=O)N3CCOCC3
InChi:InChI=1S/C18H17FN2O3Se/c19-13-4-5-16(25)15(11-13)17(22)20-14-3-1-2-12(10-14)18(23)21-6-8-24-9-7-21/h1-5,10-11,25H,6-9H2,(H,20,22)
Definition date:2020-05-22
Last modified:2024-09-27
Release date:2020-09-16
Identifier:5-fluoranyl-~{N}-(3-morpholin-4-ylcarbonylphenyl)-2-selanyl-benzamide
Q6K
Q6K
Name:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
Formula:C28 H35 N7 O2
SMILES:CCC(=O)Nc1cc(Nc2nccc(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:InChI=1S/C28H35N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h8-13,16-18H,7,14-15H2,1-6H3,(H,30,36)(H,29,31,32)
Definition date:2020-05-25
Last modified:2024-09-27
Release date:2020-11-11
Identifier:~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
Q6R
Q6R
Name:(R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C15 H16 Cl N3 O5 S
SMILES:N[CH](C(=O)N[CH]([CH]1NC(=C(Cl)CS1)C(O)=O)C(O)=O)c2ccccc2
InChi:InChI=1S/C15H16ClN3O5S/c16-8-6-25-13(19-10(8)14(21)22)11(15(23)24)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9,11,13,19H,6,17H2,(H,18,20)(H,21,22)(H,23,24)/t9-,11+,13-/m1/s1
Synonyms:cefaclor
Definition date:2023-03-24
Last modified:2024-09-27
Release date:2024-05-15
Identifier:(2~{R})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-chloranyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
20G
20G
Name:N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
Formula:C17 H22 Cl2 N2 O3 S
SMILES:O=C(N1CCC(NC(=O)CCCS)CC1)COc2ccc(Cl)cc2Cl
InChi:InChI=1S/C17H22Cl2N2O3S/c18-12-3-4-15(14(19)10-12)24-11-17(23)21-7-5-13(6-8-21)20-16(22)2-1-9-25/h3-4,10,13,25H,1-2,5-9,11H2,(H,20,22)
Definition date:2013-08-12
Last modified:2024-09-27
Release date:2013-11-27
Identifier:N-{1-[(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}-4-sulfanylbutanamide
20H
20H
Name:1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide
Formula:C16 H20 Cl2 N2 O3 S
SMILES:O=C(N1CCC(C(=O)NCCS)CC1)COc2ccc(Cl)cc2Cl
InChi:InChI=1S/C16H20Cl2N2O3S/c17-12-1-2-14(13(18)9-12)23-10-15(21)20-6-3-11(4-7-20)16(22)19-5-8-24/h1-2,9,11,24H,3-8,10H2,(H,19,22)
Definition date:2013-08-12
Last modified:2024-09-27
Release date:2013-11-27
Identifier:1-[(2,4-dichlorophenoxy)acetyl]-N-(2-sulfanylethyl)piperidine-4-carboxamide
Q6U
Q6U
Name:1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
Formula:C9 H14 N2 O
SMILES:C#CCN1CCN(CC1)C(C)=O
InChi:InChI=1S/C9H14N2O/c1-3-4-10-5-7-11(8-6-10)9(2)12/h1H,4-8H2,2H3
Definition date:2023-08-18
Last modified:2024-09-27
Release date:2023-11-08
Identifier:1-[4-(prop-2-yn-1-yl)piperazin-1-yl]ethan-1-one
Q75
Q75
Name:3-(1,3-Thiazol-5-yl)-L-alanine
Formula:C6 H8 N2 O2 S
SMILES:N[CH](Cc1scnc1)C(O)=O
InChi:InChI=1S/C6H8N2O2S/c7-5(6(9)10)1-4-2-8-3-11-4/h2-3,5H,1,7H2,(H,9,10)/t5-/m0/s1
Synonyms:(2S)-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid
Definition date:2020-05-26
Last modified:2024-09-27
Release date:2021-04-28
Identifier:(2~{S})-2-azanyl-3-(1,3-thiazol-5-yl)propanoic acid

238582

PDB entries from 2025-07-09

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