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PDB Info pages Status search Chemie search: 7241 results BIRD

WES

WES
Name:	(2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate
Formula:	C45 H86 O22 P4
SMILES:	C(/CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(OP(O)(O)=O)C(C(C1O)OP(O)(=O)O)OP(O)(=O)O)OC(CCCCCCC[C@H]=CCCCCCCCC)=O)=CCCCCCCCC
InChi:	InChI=1S/C45H86O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)61-35-37(63-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-62-71(59,60)67-42-40(48)43(64-68(50,51)52)45(66-70(56,57)58)44(41(42)49)65-69(53,54)55/h17-20,37,40-45,48-49H,3-16,21-36H2,1-2H3,(H,59,60)(H2,50,51,52)(H2,53,54,55)(H2,56,57,58)/b19-17+,20-18+/t37-,40-,41-,42-,43+,44-,45-/m0/s1
Definition date:	2020-10-22
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2S)-3-{[(S)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl (9E,9'E)di-octadec-9-enoate

QOE

QOE
Name:	(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide
Formula:	C24 H36 N4 O6
SMILES:	C[CH](O)[CH](NC(=O)CCc1ccccc1)C(=O)N[CH]2C[CH](O)CCNC(=O)CC[CH](C)NC2=O
InChi:	InChI=1S/C24H36N4O6/c1-15-8-10-20(31)25-13-12-18(30)14-19(23(33)26-15)27-24(34)22(16(2)29)28-21(32)11-9-17-6-4-3-5-7-17/h3-7,15-16,18-19,22,29-30H,8-14H2,1-2H3,(H,25,31)(H,26,33)(H,27,34)(H,28,32)/t15-,16+,18-,19-,22-/m0/s1
Synonyms:	HB335
Definition date:	2020-07-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(2~{S},3~{R})-~{N}-[(5~{S},8~{S},10~{S})-5-methyl-10-oxidanyl-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]-3-oxidanyl-2-(3-phenylpropanoylamino)butanamide

X12

X12
Name:	2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid
Formula:	C96 H153 N31 O25
SMILES:	C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCC(O)=O
InChi:	InChI=1S/C96H153N31O25/c1-50(128)74(124-78(138)62(97)15-11-41-112-93(101)102)89(149)120-69(45-54-22-30-58(132)31-23-54)84(144)110-39-9-5-19-66(118-87(147)71(47-56-26-34-60(134)35-27-56)122-91(151)76(52(3)130)126-80(140)64(99)17-13-43-114-95(105)106)82(142)109-38-8-6-20-67(83(143)116-49-73(136)137)117-86(146)68(119-88(148)72(48-57-28-36-61(135)37-29-57)123-92(152)77(53(4)131)127-81(141)65(100)18-14-44-115-96(107)108)21-7-10-40-111-85(145)70(46-55-24-32-59(133)33-25-55)121-90(150)75(51(2)129)125-79(139)63(98)16-12-42-113-94(103)104/h22-37,50-53,62-72,74-77,128-135H,5-21,38-49,97-100H2,1-4H3,(H,109,142)(H,110,144)(H,111,145)(H,116,143)(H,117,146)(H,118,147)(H,119,148)(H,120,149)(H,121,150)(H,122,151)(H,123,152)(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,136,137)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)/t50-,51-,52-,53-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,74-,75-,76-,77-/m1/s1
Definition date:	2008-06-11
Last modified:	2021-05-11
Identifier:	2-[[(2~{S})-2,6-bis[[(2~{S})-2,6-bis[[(2~{R})-2-[[(2~{R},3~{R})-2-[[(2~{R})-2-azanyl-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid

YDY

YDY
Name:	(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide
Formula:	C26 H26 F8 N2 O6 S2
SMILES:	c1(C(C(F)(F)F)(F)C(F)(F)F)nc2c(cc1)C3(C(CC2)C(CC3)NC(=O)C(C)(CS(C)(=O)=O)O)S(c4ccc(F)cc4)(=O)=O
InChi:	InChI=1S/C26H26F8N2O6S2/c1-22(38,13-43(2,39)40)21(37)36-19-11-12-23(44(41,42)15-5-3-14(27)4-6-15)16(19)7-9-18-17(23)8-10-20(35-18)24(28,25(29,30)31)26(32,33)34/h3-6,8,10,16,19,38H,7,9,11-13H2,1-2H3,(H,36,37)/t16-,19+,22+,23-/m0/s1
Definition date:	2021-02-23
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide

ZL7

ZL7
Name:	(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
Formula:	C23 H31 F4 N3 O5 S
SMILES:	OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1
InChi:	InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1
Definition date:	2021-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)

W5Y

W5Y
Name:	5'-O-(L-phenylalanylsulfamoyl)adenosine
Formula:	C19 H23 N7 O7 S
SMILES:	c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2O)O)n3c4c(nc3)c(ncn4)N)=O
InChi:	InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
Definition date:	2020-09-29
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5'-O-(L-phenylalanylsulfamoyl)adenosine

Q1E

Q1E
Name:	~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
Formula:	C13 H19 N7 O3 S
SMILES:	CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:	InChI=1S/C13H19N7O3S/c1-14-13(21)4-9-24(22,23)19-7-5-18(6-8-19)12-3-2-11-16-15-10-20(11)17-12/h2-3,10H,4-9H2,1H3,(H,14,21)
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide

Q1N

Q1N
Name:	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
Formula:	C20 H27 N7 O5 S
SMILES:	Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
InChi:	InChI=1S/C20H27N7O5S/c1-15-12-16(32-25-15)13-19(28)24-17(20(29)23-7-5-21)14-33(30,31)27-10-8-26(9-11-27)18-4-2-3-6-22-18/h2-6,12,17,21H,7-11,13-14H2,1H3,(H,23,29)(H,24,28)/b21-5-/t17-/m0/s1
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide

YQJ

YQJ
Name:	N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine
Formula:	C21 H34 N6 O2
SMILES:	CN(C)CCCNc1nc2cc(OC)c(OC)cc2c(n1)N1CCC(C1)N(C)C
InChi:	InChI=1S/C21H34N6O2/c1-25(2)10-7-9-22-21-23-17-13-19(29-6)18(28-5)12-16(17)20(24-21)27-11-8-15(14-27)26(3)4/h12-13,15H,7-11,14H2,1-6H3,(H,22,23,24)
Definition date:	2021-03-22
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	N~3~-{4-[3-(dimethylamino)pyrrolidin-1-yl]-6,7-dimethoxyquinazolin-2-yl}-N~1~,N~1~-dimethylpropane-1,3-diamine

U8B

U8B
Name:	(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:	C22 H29 N5 O9 S2
SMILES:	N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1
Definition date:	2021-01-28
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

UBM

UBM
Name:	COENZYME F420-4
Formula:	C39 H50 N7 O24 P
SMILES:	C1(NC(=O)N=C3C1=Cc2ccc(cc2N3CC(C(C(COP(=O)(O)OC(C)C(NC(C(=O)O)CCC(NC(C(O)=O)CCC(NC(C(=O)O)CCC(NC(C(O)=O)CCC(O)=O)=O)=O)=O)=O)O)O)O)O)=O
InChi:	InChI=1S/C39H50N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,12-13,16,20-23,25-26,31,47-49,55H,4-11,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H,45,57,66)/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1
Synonyms:	(2~{S})-2-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanyl idene-4-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[8-oxidanyl-2,4-bis(oxidanylidene)-1~{H}-pyrim ido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanedi oic acid
Definition date:	2020-05-07
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(3S,8S,13S,18S,21S,23R,26R,27S,28S)-23,26,27,28-tetrahydroxy-29-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-21-methyl-5,10,15,20-tetraoxo-22,24-dioxa-4,9,14,19-tetraaza-23-phosphanonacosane-1,3,8,13,18-pentacarboxylic acid 23-oxide (non-preferred name)

YEV

YEV
Name:	(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide
Formula:	C30 H33 N5 O3
SMILES:	C(NC(=O)C(C)c1c(nc2c1cc(O)cc2)C)(CCCC)c3nc(cn3)c4c(nc5c(c4)cccc5)OC
InChi:	InChI=1S/C30H33N5O3/c1-5-6-10-25(34-29(37)17(2)27-18(3)32-24-13-12-20(36)15-21(24)27)28-31-16-26(33-28)22-14-19-9-7-8-11-23(19)35-30(22)38-4/h7-9,11-17,25,32,36H,5-6,10H2,1-4H3,(H,31,33)(H,34,37)/t17-,25+/m1/s1
Definition date:	2021-02-23
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(2R)-2-(5-hydroxy-2-methyl-1H-indol-3-yl)-N-{(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl}propanamide

XZ7

XZ7
Name:	Runcaciguat
Formula:	C23 H22 Cl2 F3 N O3
SMILES:	c2(c(Cl)ccc(C(CC(=O)O)C1CC1)c2)NC(C(c3ccc(Cl)cc3)C(C(F)(F)F)C)=O
InChi:	InChI=1S/C23H22Cl2F3NO3/c1-12(23(26,27)28)21(14-4-7-16(24)8-5-14)22(32)29-19-10-15(6-9-18(19)25)17(11-20(30)31)13-2-3-13/h4-10,12-13,17,21H,2-3,11H2,1H3,(H,29,32)(H,30,31)/t12-,17+,21+/m1/s1
Synonyms:	(3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid
Definition date:	2021-01-21
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid

XOU

XOU
Name:	(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
Formula:	C32 H30 N2 O4 S
SMILES:	N(C(NC(CSCc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c4ccc(c3ccccc3)cc4
InChi:	InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
Definition date:	2018-01-24
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine

XOY

XOY
Name:	(R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
Formula:	C42 H40 Cl N3 O4 S
SMILES:	c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl
InChi:	InChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
Definition date:	2018-01-24
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine

QHJ

QHJ
Name:	(R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
Formula:	C42 H46 Cl N3 O6 S
SMILES:	N(C(c4cc3c(CN(Cc2c(c1ccc(cc1)Cl)cccc2)CC3)cc4)=O)(Cc5ccc(cc5)C)C(=O)NC(CS(=O)(=O)CC6CCCCC6)C(O)=O
InChi:	InChI=1S/C42H46ClN3O6S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-53(51,52)27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h5-6,9-20,23,31,39H,2-4,7-8,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
Definition date:	2019-11-04
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-3-[(cyclohexylmethyl)sulfonyl]-L-alanine

QHP

QHP
Name:	(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
Formula:	C36 H40 N2 O6 S
SMILES:	c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC(C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)cc5)cc6
InChi:	InChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26-,27+,28-,32-,36-/m0/s1
Definition date:	2019-11-04
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-({[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}sulfonyl)-L-alanine

QHS

QHS
Name:	(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid
Formula:	C32 H36 N2 O6 S
SMILES:	N(C(CS(CC1CCCCC1)(=O)=O)C(O)=O)C(=O)N(C(c2ccc(cc2)c3ccccc3)=O)Cc4ccc(cc4)C
InChi:	InChI=1S/C32H36N2O6S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
Definition date:	2019-11-04
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-[(cyclohexylmethyl)sulfonyl]-L-alanine

QHV

QHV
Name:	(R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
Formula:	C44 H37 Cl N2 O4 S
SMILES:	N(C(C(O)=O)CSCc1ccccc1)C(N(C(c5ccc(c4cc(c3ccccc3c2ccc(Cl)cc2)ccc4)cc5)=O)Cc6ccc(cc6)C)=O
InChi:	InChI=1S/C44H37ClN2O4S/c1-30-14-16-31(17-15-30)27-47(44(51)46-41(43(49)50)29-52-28-32-8-3-2-4-9-32)42(48)35-20-18-33(19-21-35)36-10-7-11-37(26-36)40-13-6-5-12-39(40)34-22-24-38(45)25-23-34/h2-26,41H,27-29H2,1H3,(H,46,51)(H,49,50)/t41-/m0/s1
Definition date:	2019-11-04
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	S-benzyl-N-{(1~4~-chloro[1~1~,2~1~:2~2~,3~1~:3~3~,4~1~-quaterphenyl]-4~4~-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine

XVG

XVG
Name:	1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
Formula:	C27 H27 Cl N8 O12 S
SMILES:	CC(C(O)=O)(C)ON=C(c1nc(N)sc1Cl)C(NC(C=O)CN2NC(=C(C2)C(NCCN4C(=O)c3cc(O)c(cc3C4=O)O)=O)C(O)=O)=O
InChi:	InChI=1S/C27H27ClN8O12S/c1-27(2,25(46)47)48-34-18(17-19(28)49-26(29)32-17)21(41)31-10(9-37)7-35-8-13(16(33-35)24(44)45)20(40)30-3-4-36-22(42)11-5-14(38)15(39)6-12(11)23(36)43/h5-6,9-10,33,38-39H,3-4,7-8H2,1-2H3,(H2,29,32)(H,30,40)(H,31,41)(H,44,45)(H,46,47)/b34-18-/t10-/m0/s1
Definition date:	2021-01-15
Last modified:	2021-04-23
Release date:	2021-04-28
Identifier:	1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Z5D

Z5D
Name:	(2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
Formula:	C24 H18 N4 O4 S
SMILES:	[O-][N+](=O)c1ccccc1C/C(=NNc1nc(cs1)c1ccc(cc1)c1ccccc1)C(=O)O
InChi:	InChI=1S/C24H18N4O4S/c29-23(30)20(14-19-8-4-5-9-22(19)28(31)32)26-27-24-25-21(15-33-24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,15H,14H2,(H,25,27)(H,29,30)/b26-20+
Definition date:	2021-04-08
Last modified:	2021-04-23
Release date:	2021-04-28
Identifier:	(2E)-2-{2-[4-([1,1'-biphenyl]-4-yl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid

VHY

VHY
Name:	(2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate
Formula:	C11 H21 O8 P
SMILES:	CCCC(OCC(OC(=O)CCC)COP(=O)(O)O)=O
InChi:	InChI=1S/C11H21O8P/c1-3-5-10(12)17-7-9(8-18-20(14,15)16)19-11(13)6-4-2/h9H,3-8H2,1-2H3,(H2,14,15,16)/t9-/m1/s1
Definition date:	2020-08-13
Last modified:	2021-04-23
Release date:	2021-04-28
Identifier:	(2R)-3-(phosphonooxy)propane-1,2-diyl dibutanoate

FN6

FN6
Name:	(2S)-2-azanyl-4-[[(2R)-3-(1H-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Formula:	C10 H16 N4 O4
SMILES:	N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O
InChi:	InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1
Definition date:	2020-06-08
Last modified:	2021-04-23
Release date:	2021-04-28
Identifier:	(2~{S})-2-azanyl-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

FQ0

FQ0
Name:	2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol
Formula:	C18 H32 O3
SMILES:	CC(C)=CCCC(C)=CCCC(C)=CCOC(CO)CO
InChi:	InChI=1S/C18H32O3/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-18(13-19)14-20/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+
Definition date:	2020-06-12
Last modified:	2021-04-23
Release date:	2021-04-28
Identifier:	2-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,3-diol

FQF

FQF
Name:	(2R)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol
Formula:	C18 H32 O3
SMILES:	CC(C)=CCCC(C)=CCCC(C)=CCOC[CH](O)CO
InChi:	InChI=1S/C18H32O3/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-14-18(20)13-19/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+/t18-/m1/s1
Definition date:	2020-06-15
Last modified:	2021-04-23
Release date:	2021-04-28
Identifier:	(2~{R})-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2-diol

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