Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
WMU
WMU
Name:3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridin-4-yl-benzenesulfonamide
Formula:C11 H10 N2 O4 S2
SMILES:O=S(=O)(Nc1ccncc1)c1cccc(c1)S(=O)=O
InChi:InChI=1S/C11H10N2O4S2/c14-18(15)10-2-1-3-11(8-10)19(16,17)13-9-4-6-12-7-5-9/h1-8,18H,(H,12,13)
Definition date:2022-09-29
Last modified:2025-04-04
Release date:2025-04-09
Identifier:3-(dioxo-lambda~6~-sulfanyl)-N-(pyridin-4-yl)benzene-1-sulfonamide
WN3
WN3
Name:3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-~{N}-pyridazin-3-yl-benzenesulfonamide
Formula:C10 H9 N3 O4 S2
SMILES:O=S(=O)(Nc1cccnn1)c1cccc(c1)S(=O)=O
InChi:InChI=1S/C10H9N3O4S2/c14-18(15)8-3-1-4-9(7-8)19(16,17)13-10-5-2-6-11-12-10/h1-7,18H,(H,12,13)
Definition date:2022-09-29
Last modified:2025-04-04
Release date:2025-04-09
Identifier:3-(dioxo-lambda~6~-sulfanyl)-N-(pyridazin-3-yl)benzene-1-sulfonamide
ZI0
ZI0
Name:N-MALONYL-PROLINE
Formula:C8 H11 N O5
SMILES:OC(=O)CC(=O)N1CCC[CH]1C(O)=O
InChi:InChI=1S/C8H11NO5/c10-6(4-7(11)12)9-3-1-2-5(9)8(13)14/h5H,1-4H2,(H,11,12)(H,13,14)/t5-/m0/s1
Synonyms:1-(3-oxidanyl-3-oxidanylidene-propanoyl)pyrrolidine-2-carboxylic acid
Definition date:2024-01-22
Last modified:2025-04-04
Release date:2025-04-09
Identifier:1-(3-oxidanyl-3-oxidanylidene-propanoyl)pyrrolidine-2-carboxylic acid
A1AHQ
A1AHQ
Name:4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
Formula:C14 H7 F6 N3 O2 S
SMILES:N#Cc1cc(sc1C(F)(F)F)C(=O)NC=1C=C(F)C(=O)N(CC(F)F)C=1
InChi:InChI=1S/C14H7F6N3O2S/c15-8-2-7(4-23(13(8)25)5-10(16)17)22-12(24)9-1-6(3-21)11(26-9)14(18,19)20/h1-2,4,10H,5H2,(H,22,24)
Definition date:2024-03-11
Last modified:2025-04-04
Release date:2025-04-09
Identifier:4-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-1,6-dihydropyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
A1AKY
A1AKY
Name:6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
Formula:C11 H7 N3 O3 S
SMILES:O=C1Nc2sc(nc2C(=O)N1O)c1ccccc1
InChi:InChI=1S/C11H7N3O3S/c15-10-7-9(13-11(16)14(10)17)18-8(12-7)6-4-2-1-3-5-6/h1-5,17H,(H,13,16)
Definition date:2024-04-05
Last modified:2025-04-04
Release date:2025-04-09
Identifier:6-hydroxy-2-phenyl[1,3]thiazolo[5,4-d]pyrimidine-5,7(4H,6H)-dione
A1BGE
A1BGE
Name:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
Formula:C20 H31 N9 O6 S2
SMILES:O=C1NC2C(CCCCCNS(=O)(=O)NCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)SCC2N1
InChi:InChI=1S/C20H31N9O6S2/c21-17-14-18(23-8-22-17)29(9-24-14)19-16(31)15(30)11(35-19)6-26-37(33,34)25-5-3-1-2-4-12-13-10(7-36-12)27-20(32)28-13/h8-13,15-16,19,25-26,30-31H,1-7H2,(H2,21,22,23)(H2,27,28,32)/t10-,11+,12-,13-,15+,16+,19+/m0/s1
Definition date:2024-11-10
Last modified:2025-04-04
Release date:2025-04-09
Identifier:5'-deoxy-5'-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}sulfamamido)adenosine
A1BGF
A1BGF
Name:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
Formula:C22 H30 N10 O4 S
SMILES:O=C1NC2C(CCCCCc3cn(CC4OC(n5cnc6c(N)ncnc65)C(O)C4O)nn3)SCC2N1
InChi:InChI=1S/C22H30N10O4S/c23-19-16-20(25-9-24-19)32(10-26-16)21-18(34)17(33)13(36-21)7-31-6-11(29-30-31)4-2-1-3-5-14-15-12(8-37-14)27-22(35)28-15/h6,9-10,12-15,17-18,21,33-34H,1-5,7-8H2,(H2,23,24,25)(H2,27,28,35)/t12-,13+,14-,15-,17+,18+,21+/m0/s1
Definition date:2024-11-10
Last modified:2025-04-04
Release date:2025-04-09
Identifier:5'-deoxy-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
A1BIE
A1BIE
Name:N~6~-(2-methylprop-2-enoyl)-L-lysine
Formula:C10 H18 N2 O3
SMILES:NC(CCCCNC(=O)C(=C)C)C(=O)O
InChi:InChI=1S/C10H18N2O3/c1-7(2)9(13)12-6-4-3-5-8(11)10(14)15/h8H,1,3-6,11H2,2H3,(H,12,13)(H,14,15)/t8-/m0/s1
Definition date:2024-11-25
Last modified:2025-04-04
Release date:2025-04-09
Identifier:N~6~-(2-methylprop-2-enoyl)-L-lysine
A1BVQ
A1BVQ
Name:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
Formula:C25 H25 N3 O6
SMILES:O=C1COc2ccc(cc2N1)C(=O)NC1COC(CCc2ccnc3ccc(OC)cc23)OC1
InChi:InChI=1S/C25H25N3O6/c1-31-18-4-5-20-19(11-18)15(8-9-26-20)3-7-24-33-12-17(13-34-24)27-25(30)16-2-6-22-21(10-16)28-23(29)14-32-22/h2,4-6,8-11,17,24H,3,7,12-14H2,1H3,(H,27,30)(H,28,29)
Definition date:2025-01-31
Last modified:2025-04-04
Release date:2025-04-09
Identifier:N-{(2r,5r)-2-[2-(6-methoxyquinolin-4-yl)ethyl]-1,3-dioxan-5-yl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
A1A0U
A1A0U
Name:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
Formula:C24 H32 N2 O3
SMILES:COc1ccc2cc(ccc2c1)C(=NOC)C1CCCN(C1)C1CCC(O)CC1
InChi:InChI=1S/C24H32N2O3/c1-28-23-12-7-17-14-19(6-5-18(17)15-23)24(25-29-2)20-4-3-13-26(16-20)21-8-10-22(27)11-9-21/h5-7,12,14-15,20-22,27H,3-4,8-11,13,16H2,1-2H3/b25-24-/t20-,21-,22+/m1/s1
Definition date:2024-08-02
Last modified:2025-04-04
Release date:2025-04-09
Identifier:(1S,4s)-4-{(3R)-3-[(E)-(methoxyimino)(6-methoxynaphthalen-2-yl)methyl]piperidin-1-yl}cyclohexan-1-ol
A1A0V
A1A0V
Name:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
Formula:C23 H29 N O3
SMILES:COc1ccc2cc(ccc2c1)C(=O)C1CCCN(C1)C1CCC(O)CC1
InChi:InChI=1S/C23H29NO3/c1-27-22-11-6-16-13-18(5-4-17(16)14-22)23(26)19-3-2-12-24(15-19)20-7-9-21(25)10-8-20/h4-6,11,13-14,19-21,25H,2-3,7-10,12,15H2,1H3/t19-,20-,21+/m1/s1
Definition date:2024-08-02
Last modified:2025-04-04
Release date:2025-04-09
Identifier:{(3R)-1-[(1s,4S)-4-hydroxycyclohexyl]piperidin-3-yl}(6-methoxynaphthalen-2-yl)methanone
A1EMO
A1EMO
Name:6-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one
Formula:C14 H16 O3
SMILES:CC=C(C)C=CC=C(C)C1=CC(=CC(=O)O1)O
InChi:InChI=1S/C14H16O3/c1-4-10(2)6-5-7-11(3)13-8-12(15)9-14(16)17-13/h4-9,15H,1-3H3/b6-5+,10-4+,11-7+
Definition date:2025-03-04
Last modified:2025-04-04
Release date:2025-04-09
Identifier:6-[(2~{E},4~{E},6~{E})-6-methylocta-2,4,6-trien-2-yl]-4-oxidanyl-pyran-2-one
A1IRE
A1IRE
Name:6-chloranyl-2-ethyl-N-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
Formula:C24 H24 Cl F3 N4 O3 S
SMILES:CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)C4CC5(C4)CN(C5)[S](=O)(=O)C(F)(F)F
InChi:InChI=1S/C24H24ClF3N4O3S/c1-2-19-21(32-12-18(25)7-8-20(32)30-19)22(33)29-11-15-3-5-16(6-4-15)17-9-23(10-17)13-31(14-23)36(34,35)24(26,27)28/h3-8,12,17H,2,9-11,13-14H2,1H3,(H,29,33)
Definition date:2024-10-04
Last modified:2025-04-04
Release date:2025-04-09
Identifier:6-chloranyl-2-ethyl-~{N}-[[4-[2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
A1L0A
A1L0A
Name:1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:C27 H34 F N5 O4
SMILES:CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C
InChi:InChI=1S/C27H34FN5O4/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35)
Definition date:2024-04-06
Last modified:2025-04-04
Release date:2025-04-09
Identifier:1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
TOE
TOE
Name:2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
Formula:C7 H16 O4
SMILES:OCCOCCOCCOC
InChi:InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3
Definition date:1999-07-08
Last modified:2025-04-03
Identifier:2-[2-(2-methoxyethoxy)ethoxy]ethanol
A1I67
A1I67
Name:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carbaldehyde
Formula:C13 H26 N2 O5
SMILES:CC(C)C[CH](N)[C]1(O)O[CH](C)[CH](NC[C]1(C)O)C(O)=O
InChi:InChI=1S/C13H26N2O5/c1-7(2)5-9(14)13(19)12(4,18)6-15-10(11(16)17)8(3)20-13/h7-10,15,18-19H,5-6,14H2,1-4H3,(H,16,17)/t8-,9+,10+,12-,13+/m1/s1
Definition date:2025-03-20
Last modified:2025-04-03
Release date:2025-04-02
Identifier:(2~{R},3~{S},6~{R},7~{S})-7-[(1~{S})-1-azanyl-3-methyl-butyl]-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepane-3-carboxylic acid
DCY
DCY
Name:D-CYSTEINE
Formula:C3 H7 N O2 S
SMILES:O=C(O)C(N)CS
InChi:InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
Definition date:1999-07-08
Last modified:2025-04-03
Identifier:D-cysteine
WNX
WNX
Name:methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
Formula:C23 H21 N5 O3
SMILES:O=C(OC)CC1N=C(c2cc(OC)ccc2n2c(C)nnc12)c1ccc2cc[NH]c2c1
InChi:InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(15-5-4-14-8-9-24-18(14)10-15)17-11-16(30-2)6-7-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
Definition date:2023-10-09
Last modified:2025-03-28
Release date:2025-04-02
Identifier:methyl [(4S,6P,10aM)-6-(1H-indol-6-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
X9L
X9L
Name:5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
Formula:C19 H23 Br N6 O3 S
SMILES:Brc1cccc(c1)CNCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C19H23BrN6O3S/c20-12-3-1-2-11(6-12)7-22-4-5-30-8-13-15(27)16(28)19(29-13)26-10-25-14-17(21)23-9-24-18(14)26/h1-3,6,9-10,13,15-16,19,22,27-28H,4-5,7-8H2,(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
Definition date:2023-10-26
Last modified:2025-03-28
Release date:2025-04-02
Identifier:5'-S-(2-{[(3-bromophenyl)methyl]amino}ethyl)-5'-thioadenosine
A1AFU
A1AFU
Name:2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
Formula:C20 H24 Br N3 O
SMILES:CCN(CC)C(=O)C1C=C2C(Cc3c(Br)[NH]c4cccc2c34)N(C)C1
InChi:InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1
Definition date:2024-02-26
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
A1AFV
A1AFV
Name:2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
Formula:C12 H16 N2
SMILES:CN(C)CCc1c[NH]c2ccccc21
InChi:InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
Definition date:2024-02-26
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine
A1AFX
A1AFX
Name:2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
Formula:C22 H28 N2 O3
SMILES:COc1cc(CCNCc2ccccc2OCC#C)c(cc1N(C)C)OC
InChi:InChI=1S/C22H28N2O3/c1-6-13-27-20-10-8-7-9-18(20)16-23-12-11-17-14-22(26-5)19(24(2)3)15-21(17)25-4/h1,7-10,14-15,23H,11-13,16H2,2-5H3
Definition date:2024-02-26
Last modified:2025-03-28
Release date:2025-04-02
Identifier:2,5-dimethoxy-N,N-dimethyl-4-{2-[({2-[(prop-2-yn-1-yl)oxy]phenyl}methyl)amino]ethyl}aniline
A1ATA
A1ATA
Name:(3S)-1-[4-(5-carbamimidamidopentanoyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
Formula:C23 H31 Cl F N7 O3
SMILES:O=C(N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
InChi:InChI=1S/C23H31ClFN7O3/c24-17-6-5-16(13-18(17)25)28-20(33)15-3-1-7-31(14-15)23(35)30-11-9-29(10-12-30)21(34)19-4-2-8-32(19)22(26)27/h5-6,13,15,19H,1-4,7-12,14H2,(H3,26,27)(H,28,33)/t15-,19-/m0/s1
Definition date:2024-05-28
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)piperidine-3-carboxamide
A1ATE
A1ATE
Name:(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Formula:C24 H33 Cl F N7 O4
SMILES:O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
InChi:InChI=1S/C24H33ClFN7O4/c25-18-4-3-17(11-19(18)26)29-21(35)16-10-15(14-34)12-32(13-16)24(37)31-8-6-30(7-9-31)22(36)20-2-1-5-33(20)23(27)28/h3-4,11,15-16,20,34H,1-2,5-10,12-14H2,(H3,27,28)(H,29,35)/t15-,16+,20+/m1/s1
Definition date:2024-05-28
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
A1ATZ
A1ATZ
Name:(2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid
Formula:C28 H21 Cl N2 O5
SMILES:Clc1ccc(cc1COc1ccccc1C(Nc1cc2NC(=O)Oc2cc1)C(=O)O)c1ccccc1
InChi:InChI=1S/C28H21ClN2O5/c29-22-12-10-18(17-6-2-1-3-7-17)14-19(22)16-35-24-9-5-4-8-21(24)26(27(32)33)30-20-11-13-25-23(15-20)31-28(34)36-25/h1-15,26,30H,16H2,(H,31,34)(H,32,33)/t26-/m0/s1
Definition date:2024-05-31
Last modified:2025-03-28
Release date:2025-04-02
Identifier:(2S)-{2-[(4-chloro[1,1'-biphenyl]-3-yl)methoxy]phenyl}[(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)amino]acetic acid

245663

数据于2025-12-03公开中

PDB statisticsPDBj update infoContact PDBjnumon